2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C21H24N2O7 — CID 30208806

IUPAC2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1C(=O)OC
InChIInChI=1S/C21H24N2O7/c1-5-14-17(20(25)27-4)11(2)18(23-14)21(26)30-12(3)19(24)22-13-6-7-15-16(10-13)29-9-8-28-15/h6-7,10,12,23H,5,8-9H2,1-4H3,(H,22,24)/t12-/m0/s1
InChIKeyIZUXUFYGMXLPOI-LBPRGKRZSA-N
MW416.43 g/mol
LogP2.63
Rot. Bonds6

About 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 30208806) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID30208806
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1C(=O)OC
InChIInChI=1S/C21H24N2O7/c1-5-14-17(20(25)27-4)11(2)18(23-14)21(26)30-12(3)19(24)22-13-6-7-15-16(10-13)29-9-8-28-15/h6-7,10,12,23H,5,8-9H2,1-4H3,(H,22,24)/t12-/m0/s1
InChIKeyIZUXUFYGMXLPOI-LBPRGKRZSA-N
XLogP2.63
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 25387525
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597577
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42969174
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2635258
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844779
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986008
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459456

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 30208806) is 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1C(=O)OC.
What is the InChIKey of 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IZUXUFYGMXLPOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-5-14-17(20(25)27-4)11(2)18(23-14)21(26)30-12(3)19(24)22-13-6-7-15-16(10-13)29-9-8-28-15/h6-7,10,12,23H,5,8-9H2,1-4H3,(H,22,24)/t12-/m0/s1.
What are the key properties of 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 30208806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).